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Structure and Properties of a Series of Arylselenium [60]Fulleropyrrolidine Derivatives

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Density functional theory calculations have been carried out at the B3LYP/3-21G* level of the theory to study a series of 1-(2,3 and 4-selenenyl derivatives-benzyl)-2-Pyridin-2-yl-pyrrolidinofullerenes based on their structural and electronic properties. We have considered derivatives, which include the following substitutions, attached to the Se atom: CH3, Cl and CN. The theoretical IR spectra, physical, chemical and thermodynamics properties of the molecules studied have been calculated and discussed.


Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2008.015

Publication date: April 1, 2008

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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